2-[benzyl(methylsulfonyl)amino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide

C23H23N3O5S — CID 5076592

IUPAC2-[benzyl(methylsulfonyl)amino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cccc(C=NNC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1O
InChIInChI=1S/C23H23N3O5S/c1-31-21-14-8-11-18(22(21)27)15-24-25-23(28)19-12-6-7-13-20(19)26(32(2,29)30)16-17-9-4-3-5-10-17/h3-15,27H,16H2,1-2H3,(H,25,28)
InChIKeyOAXCQUAXVKWLTQ-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.13
Rot. Bonds8

About 2-[benzyl(methylsulfonyl)amino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide

2-[benzyl(methylsulfonyl)amino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide (PubChem CID 5076592) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[benzyl(methylsulfonyl)amino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-[benzyl(methylsulfonyl)amino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
PubChem CID5076592
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name2-[benzyl(methylsulfonyl)amino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cccc(C=NNC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1O
InChIInChI=1S/C23H23N3O5S/c1-31-21-14-8-11-18(22(21)27)15-24-25-23(28)19-12-6-7-13-20(19)26(32(2,29)30)16-17-9-4-3-5-10-17/h3-15,27H,16H2,1-2H3,(H,25,28)
InChIKeyOAXCQUAXVKWLTQ-UHFFFAOYSA-N
XLogP3.13
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl(methylsulfonyl)amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 43878820
2-hydroxy-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 136706071
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 3618389
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 137150873
2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135890915
N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 3632483
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 135717463
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 137065243
2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 137162618
2-[benzyl(methylsulfonyl)amino]-N-(3,4-dimethoxyphenyl)benzamide
CID 1107755
N-benzyl-N-(2-methoxyphenyl)methanesulfonamide
CID 6459309
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135951620

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methylsulfonyl)amino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 2-[benzyl(methylsulfonyl)amino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide (CID 5076592) is 2-[benzyl(methylsulfonyl)amino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-[benzyl(methylsulfonyl)amino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 2-[benzyl(methylsulfonyl)amino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide is COc1cccc(C=NNC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1O.
What is the InChIKey of 2-[benzyl(methylsulfonyl)amino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is OAXCQUAXVKWLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-31-21-14-8-11-18(22(21)27)15-24-25-23(28)19-12-6-7-13-20(19)26(32(2,29)30)16-17-9-4-3-5-10-17/h3-15,27H,16H2,1-2H3,(H,25,28).
What are the key properties of 2-[benzyl(methylsulfonyl)amino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
2-[benzyl(methylsulfonyl)amino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 453.52 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methylsulfonyl)amino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 5076592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).